EAS Publications Series
Volume 46, 2011PAHs and the Universe: A Symposium to Celebrate the 25th Anniversary of the PAH Hypothesis
|Page(s)||95 - 101|
|Published online||30 March 2011|
C. Joblin and A.G.G.M. Tielens (eds)
EAS Publications Series, 46 (2011) 95-101
Modeling the anharmonic infrared Emission Spectra of PAHs: Application to the Pyrene Cation
Institut des Sciences Moléculaires d’Orsay, CNRS UMR 8214,
Université Paris-Sud 11, Bât.
2 LASIM, Université de Lyon and CNRS UMR 5579, 43 Bd. du 11 Novembre 1918, 69622 Villeurbanne Cedex, France
The IR emission cascade from the pyrene cation due to a broad band optical excitation is simulated using kinetic Monte Carlo. Anharmonicities of the ground electronic state potential energy surface are taken into account in the transition energies, the microcanonical densities of states, and the rate of hydrogen loss through various statistical theories. The emission spectral features of the “3.3”, “6.2” and “11.2” μm bands are computed for different blackbody temperatures.
© EAS, EDP Sciences 2011